Statistical methods for in silico tools used for risk assessment and toxicology
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Nermin A. Osman
Abstract
In silico toxicology is one type of toxicity assessment that uses computational methods to visualize, analyze, simulate, and predict the toxicity of chemicals. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity testing. Animal studies for the type of toxicological information needed are both expensive and time-consuming, and to that, ethical consideration is added. Many different types of in silico methods have been developed to characterize the toxicity of chemical materials and predict their catastrophic consequences to humans and the environment. In light of European legislation such as Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH) and the Cosmetics Regulation, in silico methods for predicting chemical toxicity have become increasingly important and used extensively worldwide e.g., in the USA, Canada, Japan, and Australia. A popular problem, concerning these methods, is the deficiency of the necessary data for assessing the hazards. REACH has called for increased use of in silico tools for non-testing data as structure-activity relationships, quantitative structure-activity relationships, and read-across. The main objective of the review is to refine the use of in silico tools in a risk assessment context of industrial chemicals.
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Author contributions: The author has accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: None declared.
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Conflict of interest statement: The author declares no conflicts of interest regarding this article.
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Artikel in diesem Heft
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Artikel in diesem Heft
- Frontmatter
- Reviews
- Magnetic characterization of magnetoactive elastomers containing magnetic hard particles using first-order reversal curve analysis
- Microscopic understanding of particle-matrix interaction in magnetic hybrid materials by element-specific spectroscopy
- Biodeinking: an eco-friendly alternative for chemicals based recycled fiber processing
- Bio-based polyurethane aqueous dispersions
- Cellulose-based polymers
- Biodegradable shape-memory polymers and composites
- Natural substances in cancer—do they work?
- Personalized and targeted therapies
- Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction
- Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery
- Social media and learning in an era of coronavirus among chemistry students in tertiary institutions in Rivers State
- Techniques for the detection and quantification of emerging contaminants
- Occurrence, fate, and toxicity of emerging contaminants in a diverse ecosystem
- Updates on the versatile quinoline heterocycles as anticancer agents
- Trends in microbial degradation and bioremediation of emerging contaminants
- Power to the city: Assessing the rooftop solar photovoltaic potential in multiple cities of Ecuador
- Phytoremediation as an effective tool to handle emerging contaminants
- Recent advances and prospects for industrial waste management and product recovery for environmental appliances: a review
- Integrating multi-objective superstructure optimization and multi-criteria assessment: a novel methodology for sustainable process design
- A conversation on the quartic equation of the secular determinant of methylenecyclopropene
- Recent developments in the synthesis and anti-cancer activity of acridine and xanthine-based molecules
- An overview of in silico methods used in the design of VEGFR-2 inhibitors as anticancer agents
- Fragment based drug design
- Advances in heterocycles as DNA intercalating cancer drugs
- Systems biology–the transformative approach to integrate sciences across disciplines
- Pharmaceutical interest of in-silico approaches
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- Fused pyrrolo-pyridines and pyrrolo-(iso)quinoline as anticancer agents
- Membrane applications in the food industry
- Membrane techniques in the production of beverages
- Statistical methods for in silico tools used for risk assessment and toxicology
- Dicarbonyl compounds in the synthesis of heterocycles under green conditions
- Green synthesis of triazolo-nucleoside conjugates via azide–alkyne C–N bond formation
- Anaerobic digestion fundamentals, challenges, and technological advances
- Survival is the driver for adaptation: safety engineering changed the future, security engineering prevented disasters and transition engineering navigates the pathway to the climate-safe future
